PC-Compounds ::= {
  {
    id {
      id cid 21597501
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24
      },
      element {
        p,
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 6,
          value -1
        },
        {
          aid 8,
          value -1
        },
        {
          aid 9,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        5,
        5,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        15
      },
      aid2 {
        3,
        4,
        6,
        7,
        4,
        8,
        9,
        10,
        12,
        14,
        24,
        13,
        14,
        15,
        13,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 11,
        ltop 14,
        lbottom 15,
        right 13,
        rtop 18,
        rbottom 12,
        parity opposite,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24
        },
        conformers {
          {
            x {
              { -13438, 10, -4 },
              { -30945, 10, -4 },
              { 2844, 10, -4 },
              { -16561, 10, -4 },
              { 50548, 10, -4 },
              { -19246, 10, -4 },
              { -16955, 10, -4 },
              { -27067, 10, -4 },
              { -38623, 10, -4 },
              { -36883, 10, -4 },
              { 33688, 10, -4 },
              { 10396, 10, -4 },
              { 24906, 10, -4 },
              { 48149, 10, -4 },
              { 29187, 10, -4 },
              { 6838, 10, -4 },
              { 8659, 10, -4 },
              { 28623, 10, -4 },
              { 50783, 10, -4 },
              { 54645, 10, -4 },
              { 25458, 10, -4 },
              { 37577, 10, -4 },
              { 21512, 10, -4 },
              { 59974, 10, -4 }
            },
            y {
              { 13143, 10, -4 },
              { -10896, 10, -4 },
              { 12619, 10, -4 },
              { -2904, 10, -4 },
              { -8229, 10, -4 },
              { 19008, 10, -4 },
              { 18953, 10, -4 },
              { -25644, 10, -4 },
              { -6267, 10, -4 },
              { -614, 10, -3 },
              { -2124, 10, -4 },
              { 7424, 10, -4 },
              { 8049, 10, -4 },
              { -744, 10, -4 },
              { -16251, 10, -4 },
              { -2651, 10, -4 },
              { 1365, 10, -3 },
              { 18068, 10, -4 },
              { 9704, 10, -4 },
              { -4508, 10, -4 },
              { -20907, 10, -4 },
              { -22281, 10, -4 },
              { -16908, 10, -4 },
              { -7204, 10, -4 }
            },
            z {
              { -1723, 10, -4 },
              { -326, 10, -4 },
              { -2908, 10, -4 },
              { -1415, 10, -4 },
              { -12306, 10, -4 },
              { -14408, 10, -4 },
              { 118, 10, -2 },
              { -534, 10, -4 },
              { -12663, 10, -4 },
              { 12892, 10, -4 },
              { 3468, 10, -4 },
              { 7974, 10, -4 },
              { 44, 10, -2 },
              { -458, 10, -4 },
              { 6206, 10, -4 },
              { 10165, 10, -4 },
              { 16809, 10, -4 },
              { 2284, 10, -4 },
              { -2408, 10, -4 },
              { 7513, 10, -4 },
              { -2972, 10, -4 },
              { 9868, 10, -4 },
              { 1396, 10, -3 },
              { -14466, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "01498D3D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 162658, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 45726, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "11046707 91 18411699902243470306",
                  "12553582 1 18408600383281070179",
                  "14251710 61 18272091612783626806",
                  "14251731 5 18195808698450005851",
                  "14251758 9 9655308012491908028",
                  "14252887 29 17561360682766703120",
                  "14897335 6 8790892869290872624",
                  "15239191 94 18413668006914772770",
                  "17834074 16 18412261740132755714",
                  "18915474 69 18335708286225274310",
                  "20281407 28 18337102457946842897",
                  "20281475 54 18268151031591835961",
                  "20645477 70 18200861989350106612",
                  "20871999 31 18113898230386070500",
                  "23402539 116 16950844713882500164",
                  "23559900 14 18339909524033872400",
                  "2871803 45 18335413578275216698",
                  "328317 168 11674876718834528890",
                  "58051976 100 18334014960455628653"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 26944, 10, -2 },
                  { 929, 10, -2 },
                  { 206, 10, -2 },
                  { 113, 10, -2 },
                  { 682, 10, -2 },
                  { 3, 10, -1 },
                  { 11, 10, -2 },
                  { 412, 10, -2 },
                  { 161, 10, -2 },
                  { -162, 10, -2 },
                  { 2, 10, -2 },
                  { -41, 10, -2 },
                  { -18, 10, -2 },
                  { 26, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 489658, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1722, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              117,
              21,
              161,
              97,
              146,
              105,
              73,
              84,
              17,
              144,
              16,
              29,
              11,
              26,
              114,
              119,
              35,
              134,
              44,
              30,
              147,
              39,
              162,
              95,
              71,
              79,
              157,
              91,
              102,
              63,
              130,
              118,
              60,
              145,
              37,
              7,
              129,
              123,
              69,
              86,
              135,
              132,
              31,
              103,
              43,
              24,
              158,
              51,
              116,
              42,
              160,
              57,
              34,
              104,
              6,
              3,
              112,
              100,
              120,
              52,
              33,
              122,
              12,
              13,
              159,
              124,
              41,
              70,
              77,
              155,
              38,
              74,
              22,
              45,
              75,
              25,
              9,
              136,
              152,
              106,
              108,
              76,
              107,
              28,
              15,
              154,
              82,
              10,
              137,
              8,
              133,
              139,
              113,
              32,
              150,
              61,
              142,
              115,
              93,
              4,
              36,
              14,
              121,
              109,
              66,
              127,
              87,
              83,
              138,
              110,
              59,
              64,
              20,
              46,
              90,
              111,
              99,
              140,
              92,
              72,
              65,
              94,
              67,
              164,
              85,
              151,
              149,
              47,
              55,
              27,
              80,
              153,
              56,
              78,
              19,
              68,
              89,
              2,
              143,
              98,
              163,
              62,
              5,
              125,
              126,
              23,
              18,
              40,
              96,
              54,
              48,
              148,
              88,
              50,
              81,
              131,
              49,
              128,
              101,
              141,
              58,
              53,
              156
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "17",
          "1 1.44",
          "10 -1.03",
          "11 -0.28",
          "12 0.42",
          "13 -0.29",
          "14 0.42",
          "15 0.14",
          "18 0.15",
          "2 1.37",
          "24 0.4",
          "3 -0.55",
          "4 -0.54",
          "5 -0.68",
          "6 -0.95",
          "7 -0.95",
          "8 -1.03",
          "9 -1.03"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 6, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
          "1 10 acceptor",
          "1 15 hydrophobe",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "4 2 8 9 10 anion"
        }
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}